(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

C35H59N3O5S — CID 139459686

About (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (PubChem CID 139459686) has the molecular formula C35H59N3O5S and a molecular weight of 633.94 g/mol. Its IUPAC name is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

Molecular Properties

• Compound Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• PubChem CID: 139459686
• Molecular Formula: C35H59N3O5S
• Molecular Weight: 633.94 g/mol
• Exact Mass: 633.42
• IUPAC Name: (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
• SMILES: CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(C)(C)OCCC(C)(C)S)cc1
• InChI: InChI=1S/C35H59N3O5S/c1-22(2)26(21-23(3)31(41)42)38(14)30(40)28(32(4,5)6)37-29(39)27(36-13)34(9,10)24-15-17-25(18-16-24)35(11,12)43-20-19-33(7,8)44/h15-18,21-22,26-28,36,44H,19-20H2,1-14H3,(H,37,39)(H,41,42)/b23-21+/t26-,27-,28?/m1/s1
• InChIKey: LKULFQWDNWZTHM-FQJIZJQISA-N
• XLogP: 5.95
• TPSA: 107.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.94
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The IUPAC name of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid (CID 139459686) is (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid.

What is the SMILES notation for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The canonical SMILES for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is CN[C@H](C(=O)NC(C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccc(C(C)(C)OCCC(C)(C)S)cc1.

What is the InChIKey of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

The InChIKey is LKULFQWDNWZTHM-FQJIZJQISA-N. The full InChI is InChI=1S/C35H59N3O5S/c1-22(2)26(21-23(3)31(41)42)38(14)30(40)28(32(4,5)6)37-29(39)27(36-13)34(9,10)24-15-17-25(18-16-24)35(11,12)43-20-19-33(7,8)44/h15-18,21-22,26-28,36,44H,19-20H2,1-14H3,(H,37,39)(H,41,42)/b23-21+/t26-,27-,28?/m1/s1.

What are the key properties of (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid?

(E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid has a molecular weight of 633.94 g/mol, XLogP of 5.95, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,4S)-4-[[3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-[4-[2-(3-methyl-3-sulfanylbutoxy)propan-2-yl]phenyl]butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid is sourced from PubChem (CID 139459686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).